(3S)-3-amino-4-[4-[[[4-[(Z)-2-amino-1-[1-[(4-methyl-2-pyridinyl)amino]ethenylsulfanyl]ethenyl]sulfanyl-3-fluoropyridine-2-carbonyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoic acid

C32H36FN7O4S2 — CID 89232684

IUPAC(3S)-3-amino-4-[4-[[[4-[(Z)-2-amino-1-[1-[(4-methyl-2-pyridinyl)amino]ethenylsulfanyl]ethenyl]sulfanyl-3-fluoropyridine-2-carbonyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoic acid
SMILESC=C(Nc1cc(C)ccn1)S/C(=C\N)Sc1ccnc(C(=O)NCC2(c3ccccc3)CCN(C(=O)[C@@H](N)CC(=O)O)CC2)c1F
InChIInChI=1S/C32H36FN7O4S2/c1-20-8-12-36-25(16-20)39-21(2)45-27(18-34)46-24-9-13-37-29(28(24)33)30(43)38-19-32(22-6-4-3-5-7-22)10-14-40(15-11-32)31(44)23(35)17-26(41)42/h3-9,12-13,16,18,23H,2,10-11,14-15,17,19,34-35H2,1H3,(H,36,39)(H,38,43)(H,41,42)/b27-18+/t23-/m0/s1
InChIKeyXGFXLIYVVWAFGB-UBCTUXONSA-N
MW665.82 g/mol
LogP4.18
Rot. Bonds13

About (3S)-3-amino-4-[4-[[[4-[(Z)-2-amino-1-[1-[(4-methyl-2-pyridinyl)amino]ethenylsulfanyl]ethenyl]sulfanyl-3-fluoropyridine-2-carbonyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoic acid

(3S)-3-amino-4-[4-[[[4-[(Z)-2-amino-1-[1-[(4-methyl-2-pyridinyl)amino]ethenylsulfanyl]ethenyl]sulfanyl-3-fluoropyridine-2-carbonyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoic acid (PubChem CID 89232684) has the molecular formula C32H36FN7O4S2 and a molecular weight of 665.82 g/mol. Its IUPAC name is (3S)-3-amino-4-[4-[[[4-[(Z)-2-amino-1-[1-[(4-methyl-2-pyridinyl)amino]ethenylsulfanyl]ethenyl]sulfanyl-3-fluoropyridine-2-carbonyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-[4-[[[4-[(Z)-2-amino-1-[1-[(4-methyl-2-pyridinyl)amino]ethenylsulfanyl]ethenyl]sulfanyl-3-fluoropyridine-2-carbonyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoic acid
PubChem CID89232684
Molecular FormulaC32H36FN7O4S2
Molecular Weight665.82 g/mol
Exact Mass665.23
IUPAC Name(3S)-3-amino-4-[4-[[[4-[(Z)-2-amino-1-[1-[(4-methyl-2-pyridinyl)amino]ethenylsulfanyl]ethenyl]sulfanyl-3-fluoropyridine-2-carbonyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoic acid
SMILESC=C(Nc1cc(C)ccn1)S/C(=C\N)Sc1ccnc(C(=O)NCC2(c3ccccc3)CCN(C(=O)[C@@H](N)CC(=O)O)CC2)c1F
InChIInChI=1S/C32H36FN7O4S2/c1-20-8-12-36-25(16-20)39-21(2)45-27(18-34)46-24-9-13-37-29(28(24)33)30(43)38-19-32(22-6-4-3-5-7-22)10-14-40(15-11-32)31(44)23(35)17-26(41)42/h3-9,12-13,16,18,23H,2,10-11,14-15,17,19,34-35H2,1H3,(H,36,39)(H,38,43)(H,41,42)/b27-18+/t23-/m0/s1
InChIKeyXGFXLIYVVWAFGB-UBCTUXONSA-N
XLogP4.18
TPSA176.56 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.82
LogP ≤ 54.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (3S)-3-amino-4-[4-[[[4-[(Z)-2-amino-1-[1-[(4-methyl-2-pyridinyl)amino]ethenylsulfanyl]ethenyl]sulfanyl-3-fluoropyridine-2-carbonyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-methoxyethyl 4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]-4-phenylpiperidine-1-carboxylate
CID 59321357
4-(2,3-dichlorophenyl)-4-[[[3-fluoro-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carbonyl]amino]methyl]piperidine-1-carboxylic acid
CID 123274534
3-fluoro-N-[[1-(4-fluorophenyl)-4-hydroxycyclohexyl]methyl]-4-[[2-[(4-methyl-2-pyridinyl)amino]-1,3-thiazol-5-yl]sulfanyl]pyridine-2-carboxamide
CID 59321437
3-amino-N-[[1-(1-methylsulfanyl-2-nitroethenyl)-4-phenylpiperidin-4-yl]methyl]pyrazine-2-carboxamide
CID 76826294
1-acetyl-N-methyl-N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]-4-phenylpiperidine-4-carboxamide
CID 56523205
N-(4-methyl-2-pyridinyl)-1-phenylcyclopentane-1-carboxamide
CID 4653745
N-(4-methyl-2-pyridinyl)-1-phenylcyclobutane-1-carboxamide
CID 110439493
1-[2-(benzylcarbamoylamino)-3-methylbutanoyl]-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 55992027
2-amino-N-[(1-phenylcyclopropyl)methyl]pentanamide;hydrochloride
CID 119276377
3-amino-N-(4-methyl-2-pyridinyl)butanamide
CID 83618224
butane;formaldehyde;N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]-2-methylsulfanylpyridine-3-carboxamide
CID 143049208
(2S)-2-amino-N-(4-methyl-2-pyridinyl)-2-phenylacetamide
CID 104897124

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[4-[[[4-[(Z)-2-amino-1-[1-[(4-methyl-2-pyridinyl)amino]ethenylsulfanyl]ethenyl]sulfanyl-3-fluoropyridine-2-carbonyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-amino-4-[4-[[[4-[(Z)-2-amino-1-[1-[(4-methyl-2-pyridinyl)amino]ethenylsulfanyl]ethenyl]sulfanyl-3-fluoropyridine-2-carbonyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoic acid (CID 89232684) is (3S)-3-amino-4-[4-[[[4-[(Z)-2-amino-1-[1-[(4-methyl-2-pyridinyl)amino]ethenylsulfanyl]ethenyl]sulfanyl-3-fluoropyridine-2-carbonyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-amino-4-[4-[[[4-[(Z)-2-amino-1-[1-[(4-methyl-2-pyridinyl)amino]ethenylsulfanyl]ethenyl]sulfanyl-3-fluoropyridine-2-carbonyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-amino-4-[4-[[[4-[(Z)-2-amino-1-[1-[(4-methyl-2-pyridinyl)amino]ethenylsulfanyl]ethenyl]sulfanyl-3-fluoropyridine-2-carbonyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoic acid is C=C(Nc1cc(C)ccn1)S/C(=C\N)Sc1ccnc(C(=O)NCC2(c3ccccc3)CCN(C(=O)[C@@H](N)CC(=O)O)CC2)c1F.
What is the InChIKey of (3S)-3-amino-4-[4-[[[4-[(Z)-2-amino-1-[1-[(4-methyl-2-pyridinyl)amino]ethenylsulfanyl]ethenyl]sulfanyl-3-fluoropyridine-2-carbonyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoic acid?
The InChIKey is XGFXLIYVVWAFGB-UBCTUXONSA-N. The full InChI is InChI=1S/C32H36FN7O4S2/c1-20-8-12-36-25(16-20)39-21(2)45-27(18-34)46-24-9-13-37-29(28(24)33)30(43)38-19-32(22-6-4-3-5-7-22)10-14-40(15-11-32)31(44)23(35)17-26(41)42/h3-9,12-13,16,18,23H,2,10-11,14-15,17,19,34-35H2,1H3,(H,36,39)(H,38,43)(H,41,42)/b27-18+/t23-/m0/s1.
What are the key properties of (3S)-3-amino-4-[4-[[[4-[(Z)-2-amino-1-[1-[(4-methyl-2-pyridinyl)amino]ethenylsulfanyl]ethenyl]sulfanyl-3-fluoropyridine-2-carbonyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoic acid?
(3S)-3-amino-4-[4-[[[4-[(Z)-2-amino-1-[1-[(4-methyl-2-pyridinyl)amino]ethenylsulfanyl]ethenyl]sulfanyl-3-fluoropyridine-2-carbonyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoic acid has a molecular weight of 665.82 g/mol, XLogP of 4.18, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-[4-[[[4-[(Z)-2-amino-1-[1-[(4-methyl-2-pyridinyl)amino]ethenylsulfanyl]ethenyl]sulfanyl-3-fluoropyridine-2-carbonyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 89232684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).